N-[3-(cyclopentyloxy)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 631866
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(oc(C(=O)NCCCOC2CCCC2)cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)NCCCOC1CCCC1
• InChI: InChI=1S/C20H32N2O3/c1-16(22-13-5-2-6-14-22)18-10-11-19(25-18)20(23)21-12-7-15-24-17-8-3-4-9-17/h10-11,16-17H,2-9,12-15H2,1H3,(H,21,23)
• InChIKey: LMSHYMVPHOPZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[3-(cyclopentyloxy)propyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.905786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10309859
• LogD (pH = 7.4): 1.870745
• Log P: 2.603834
• 摩尔折射率: 99.7271 cm^3
• 极化性: 38.41606 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.06
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8